vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.06 12:35:48
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.77 0.75 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 2 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 3 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 4 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.310 0.491 0.549- 14 1.68 11 1.74 4 1.87 3 1.88 2 2.58
2 0.480 0.453 0.545- 13 1.67 12 1.74 4 1.90 3 1.92 1 2.58
3 0.391 0.432 0.680- 17 1.09 16 1.09 1 1.88 2 1.92
4 0.397 0.514 0.416- 18 1.10 19 1.10 1 1.87 2 1.90
5 0.529 0.698 0.636- 21 1.12 22 1.13 20 1.14 13 1.44
6 0.214 0.663 0.696- 24 1.09 23 1.10 25 1.10 14 1.43
7 0.562 0.254 0.381- 27 1.08 28 1.09 26 1.10 12 1.46
8 0.574 0.226 0.621- 29 1.08 31 1.10 30 1.10 12 1.46
9 0.196 0.272 0.598- 33 1.10 34 1.10 32 1.10 11 1.45
10 0.181 0.385 0.381- 35 1.10 37 1.10 36 1.11 11 1.46
11 0.229 0.374 0.507- 9 1.45 10 1.46 1 1.74
12 0.534 0.302 0.512- 8 1.46 7 1.46 2 1.74
13 0.555 0.570 0.584- 5 1.44 2 1.67
14 0.273 0.645 0.586- 6 1.43 1 1.68
15 0.718 0.516 0.445- 39 0.92 38 1.01
16 0.398 0.496 0.768- 3 1.09
17 0.384 0.329 0.715- 3 1.09
18 0.415 0.615 0.383- 4 1.10
19 0.391 0.449 0.328- 4 1.10
20 0.470 0.742 0.578- 5 1.14
21 0.588 0.766 0.626- 5 1.12
22 0.510 0.688 0.745- 5 1.13
23 0.246 0.633 0.791- 6 1.10
24 0.198 0.769 0.702- 6 1.09
25 0.152 0.606 0.684- 6 1.10
26 0.634 0.263 0.365- 7 1.10
27 0.528 0.313 0.306- 7 1.08
28 0.542 0.150 0.371- 7 1.09
29 0.549 0.267 0.714- 8 1.08
30 0.647 0.230 0.622- 8 1.10
31 0.552 0.121 0.614- 8 1.10
32 0.237 0.272 0.690- 9 1.10
33 0.201 0.174 0.549- 9 1.10
34 0.126 0.291 0.625- 9 1.10
35 0.184 0.289 0.327- 10 1.10
36 0.212 0.464 0.318- 10 1.11
37 0.111 0.411 0.397- 10 1.10
38 0.661 0.547 0.492- 15 1.01
39 0.741 0.456 0.505- 15 0.92
LATTYP: Found a simple tetragonal cell.
ALAT = 10.0000000000
C/A-ratio = 1.5000000000
Lattice vectors:
A1 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.0000000000)
A3 = ( 15.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1500.0000
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
15.000000000 10.000000000 10.000000000 0.066666667 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.310393930 0.491193990 0.548878740
0.480162540 0.452663410 0.545224630
0.390541100 0.431979890 0.680129550
0.396646340 0.514100120 0.415844740
0.528817650 0.697951040 0.635996830
0.214299130 0.662851710 0.696379670
0.561567140 0.254462860 0.381028770
0.573601790 0.225686850 0.621292070
0.196346550 0.272123560 0.598484150
0.181433770 0.385326980 0.380531230
0.229262620 0.374337420 0.507466230
0.533841860 0.302131180 0.512445750
0.555123850 0.569892150 0.584082880
0.272805740 0.644978910 0.585512700
0.717869560 0.515904470 0.445162990
0.397661370 0.495666570 0.768495240
0.383880760 0.329300730 0.714655290
0.414939520 0.614920600 0.383027250
0.390800060 0.449031210 0.328090990
0.470074530 0.741531460 0.578373820
0.588091790 0.765739570 0.626159490
0.510023210 0.687635490 0.744809230
0.246154730 0.633107910 0.791003940
0.198259910 0.769208490 0.701505770
0.152040950 0.605516240 0.683958160
0.633639020 0.263321470 0.365191930
0.527704540 0.312589330 0.305660620
0.542009400 0.150305910 0.370759540
0.548581960 0.267159250 0.713826040
0.646761800 0.229661490 0.621931910
0.552262190 0.121239490 0.613513150
0.237085050 0.271606400 0.690437360
0.200603730 0.174044740 0.549474880
0.126187740 0.291203840 0.624648650
0.184499390 0.289252350 0.327033180
0.212420970 0.463633620 0.317902560
0.110975210 0.411357520 0.397212290
0.661455180 0.546699200 0.491990760
0.741411620 0.456461870 0.505215150
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 3 3
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.033333333 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.033333333 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.333333333
Length of vectors
0.033333333 0.033333333 0.033333333
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 10 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.333333 0.000000 2.000000
0.000000 0.000000 0.333333 2.000000
0.500000 0.333333 0.000000 2.000000
0.500000 0.000000 0.333333 2.000000
0.000000 0.333333 0.333333 2.000000
0.000000 -0.333333 0.333333 2.000000
0.500000 0.333333 0.333333 2.000000
0.500000 -0.333333 0.333333 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.033333 0.000000 0.000000 1.000000
0.000000 0.033333 0.000000 2.000000
0.000000 0.000000 0.033333 2.000000
0.033333 0.033333 0.000000 2.000000
0.033333 0.000000 0.033333 2.000000
0.000000 0.033333 0.033333 2.000000
0.000000 -0.033333 0.033333 2.000000
0.033333 0.033333 0.033333 2.000000
0.033333 -0.033333 0.033333 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 10 k-points in BZ NKDIM = 10 number of bands NBANDS= 66
number of dos NEDOS = 301 number of ions NIONS = 39
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 200000
max r-space proj IRMAX = 2551 max aug-charges IRDMAX= 4657
dimension x,y,z NGX = 80 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 160 NGYF= 100 NGZF= 100
support grid NGXF= 160 NGYF= 100 NGZF= 100
ions per type = 2 8 2 3 24
NGX,Y,Z is equivalent to a cutoff of 8.87, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.73, 16.62, 16.62 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 24.46 16.31 16.31*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.514E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 12.01 14.00 16.00 1.00
Ionic Valenz
ZVAL = 4.00 4.00 5.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.77 0.75 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 92.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.38E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 38.46 259.55
Fermi-wavevector in a.u.,A,eV,Ry = 0.645615 1.220036 5.671165 0.416819
Thomas-Fermi vector in A = 1.713329
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 20
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1500.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
15.000000000 10.000000000 10.000000000 0.066666667 0.100000000 0.100000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.056
0.03333333 0.00000000 0.00000000 0.056
0.00000000 0.03333333 0.00000000 0.111
0.00000000 0.00000000 0.03333333 0.111
0.03333333 0.03333333 0.00000000 0.111
0.03333333 0.00000000 0.03333333 0.111
0.00000000 0.03333333 0.03333333 0.111
0.00000000 -0.03333333 0.03333333 0.111
0.03333333 0.03333333 0.03333333 0.111
0.03333333 -0.03333333 0.03333333 0.111
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.056
0.50000000 0.00000000 0.00000000 0.056
0.00000000 0.33333333 0.00000000 0.111
0.00000000 0.00000000 0.33333333 0.111
0.50000000 0.33333333 0.00000000 0.111
0.50000000 0.00000000 0.33333333 0.111
0.00000000 0.33333333 0.33333333 0.111
0.00000000 -0.33333333 0.33333333 0.111
0.50000000 0.33333333 0.33333333 0.111
0.50000000 -0.33333333 0.33333333 0.111
position of ions in fractional coordinates (direct lattice)
0.31039393 0.49119399 0.54887874
0.48016254 0.45266341 0.54522463
0.39054110 0.43197989 0.68012955
0.39664634 0.51410012 0.41584474
0.52881765 0.69795104 0.63599683
0.21429913 0.66285171 0.69637967
0.56156714 0.25446286 0.38102877
0.57360179 0.22568685 0.62129207
0.19634655 0.27212356 0.59848415
0.18143377 0.38532698 0.38053123
0.22926262 0.37433742 0.50746623
0.53384186 0.30213118 0.51244575
0.55512385 0.56989215 0.58408288
0.27280574 0.64497891 0.58551270
0.71786956 0.51590447 0.44516299
0.39766137 0.49566657 0.76849524
0.38388076 0.32930073 0.71465529
0.41493952 0.61492060 0.38302725
0.39080006 0.44903121 0.32809099
0.47007453 0.74153146 0.57837382
0.58809179 0.76573957 0.62615949
0.51002321 0.68763549 0.74480923
0.24615473 0.63310791 0.79100394
0.19825991 0.76920849 0.70150577
0.15204095 0.60551624 0.68395816
0.63363902 0.26332147 0.36519193
0.52770454 0.31258933 0.30566062
0.54200940 0.15030591 0.37075954
0.54858196 0.26715925 0.71382604
0.64676180 0.22966149 0.62193191
0.55226219 0.12123949 0.61351315
0.23708505 0.27160640 0.69043736
0.20060373 0.17404474 0.54947488
0.12618774 0.29120384 0.62464865
0.18449939 0.28925235 0.32703318
0.21242097 0.46363362 0.31790256
0.11097521 0.41135752 0.39721229
0.66145518 0.54669920 0.49199076
0.74141162 0.45646187 0.50521515
position of ions in cartesian coordinates (Angst):
4.65590895 4.91193990 5.48878740
7.20243810 4.52663410 5.45224630
5.85811650 4.31979890 6.80129550
5.94969510 5.14100120 4.15844740
7.93226475 6.97951040 6.35996830
3.21448695 6.62851710 6.96379670
8.42350710 2.54462860 3.81028770
8.60402685 2.25686850 6.21292070
2.94519825 2.72123560 5.98484150
2.72150655 3.85326980 3.80531230
3.43893930 3.74337420 5.07466230
8.00762790 3.02131180 5.12445750
8.32685775 5.69892150 5.84082880
4.09208610 6.44978910 5.85512700
10.76804340 5.15904470 4.45162990
5.96492055 4.95666570 7.68495240
5.75821140 3.29300730 7.14655290
6.22409280 6.14920600 3.83027250
5.86200090 4.49031210 3.28090990
7.05111795 7.41531460 5.78373820
8.82137685 7.65739570 6.26159490
7.65034815 6.87635490 7.44809230
3.69232095 6.33107910 7.91003940
2.97389865 7.69208490 7.01505770
2.28061425 6.05516240 6.83958160
9.50458530 2.63321470 3.65191930
7.91556810 3.12589330 3.05660620
8.13014100 1.50305910 3.70759540
8.22872940 2.67159250 7.13826040
9.70142700 2.29661490 6.21931910
8.28393285 1.21239490 6.13513150
3.55627575 2.71606400 6.90437360
3.00905595 1.74044740 5.49474880
1.89281610 2.91203840 6.24648650
2.76749085 2.89252350 3.27033180
3.18631455 4.63633620 3.17902560
1.66462815 4.11357520 3.97212290
9.92182770 5.46699200 4.91990760
11.12117430 4.56461870 5.05215150
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 27261
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 27144
k-point 3 : 0.0000 0.3333 0.0000 plane waves: 27324
k-point 4 : 0.0000 0.0000 0.3333 plane waves: 27324
k-point 5 : 0.5000 0.3333 0.0000 plane waves: 27282
k-point 6 : 0.5000 0.0000 0.3333 plane waves: 27282
k-point 7 : 0.0000 0.3333 0.3333 plane waves: 27227
k-point 8 : 0.0000-0.3333 0.3333 plane waves: 27227
k-point 9 : 0.5000 0.3333 0.3333 plane waves: 27196
k-point 10 : 0.5000-0.3333 0.3333 plane waves: 27196
maximum and minimum number of plane-waves per node : 27324 27144
maximum number of plane-waves: 27324
maximum index in each direction:
IXMAX= 24 IYMAX= 16 IZMAX= 16
IXMIN= -24 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 98 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 202621. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4283. kBytes
fftplans : 19239. kBytes
grid : 51955. kBytes
one-center: 119. kBytes
wavefun : 97025. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 49 NGY = 33 NGZ = 33
(NGX =160 NGY =100 NGZ =100)
gives a total of 53361 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 92.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2431
Maximum index for augmentation-charges 1428 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.155
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 2x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1527
total energy-change (2. order) : 0.6050372E+03 (-0.2837736E+04)
number of electron 92.0000000 magnetization
augmentation part 92.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3472.09850628
-Hartree energ DENC = -6094.29304983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 266.15118366
PAW double counting = 2545.15452263 -2522.51425245
entropy T*S EENTRO = -0.00177430
eigenvalues EBANDS = -591.53362866
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 605.03724409 eV
energy without entropy = 605.03901839 energy(sigma->0) = 605.03783552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.6822816E+03 (-0.6588763E+03)
number of electron 92.0000000 magnetization
augmentation part 92.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3472.09850628
-Hartree energ DENC = -6094.29304983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 266.15118366
PAW double counting = 2545.15452263 -2522.51425245
entropy T*S EENTRO = 0.01028676
eigenvalues EBANDS = -1273.82727611
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -77.24434230 eV
energy without entropy = -77.25462906 energy(sigma->0) = -77.24777122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) :-0.1503296E+03 (-0.1495738E+03)
number of electron 92.0000000 magnetization
augmentation part 92.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3472.09850628
-Hartree energ DENC = -6094.29304983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 266.15118366
PAW double counting = 2545.15452263 -2522.51425245
entropy T*S EENTRO = 0.02618174
eigenvalues EBANDS = -1424.17274999
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -227.57392120 eV
energy without entropy = -227.60010294 energy(sigma->0) = -227.58264845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1677
total energy-change (2. order) :-0.6906566E+01 (-0.6880636E+01)
number of electron 92.0000000 magnetization
augmentation part 92.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3472.09850628
-Hartree energ DENC = -6094.29304983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 266.15118366
PAW double counting = 2545.15452263 -2522.51425245
entropy T*S EENTRO = 0.02570135
eigenvalues EBANDS = -1431.07883596
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -234.48048756 eV
energy without entropy = -234.50618891 energy(sigma->0) = -234.48905467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1875
total energy-change (2. order) :-0.2005986E+00 (-0.2004639E+00)
number of electron 91.9999872 magnetization
augmentation part 4.0532309 magnetization
Broyden mixing:
rms(total) = 0.27363E+01 rms(broyden)= 0.27341E+01
rms(prec ) = 0.31619E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3472.09850628
-Hartree energ DENC = -6094.29304983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 266.15118366
PAW double counting = 2545.15452263 -2522.51425245
entropy T*S EENTRO = 0.02578240
eigenvalues EBANDS = -1431.27951559
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -234.68108614 eV
energy without entropy = -234.70686854 energy(sigma->0) = -234.68968027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1617
total energy-change (2. order) : 0.2036686E+02 (-0.4992531E+01)
number of electron 91.9999890 magnetization
augmentation part 3.4264538 magnetization
Broyden mixing:
rms(total) = 0.13449E+01 rms(broyden)= 0.13445E+01
rms(prec ) = 0.14844E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3106
1.3106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3472.09850628
-Hartree energ DENC = -6290.54778906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.18026877
PAW double counting = 4334.98116180 -4314.55233773
entropy T*S EENTRO = 0.02456787
eigenvalues EBANDS = -1223.47434232
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -214.31422764 eV
energy without entropy = -214.33879551 energy(sigma->0) = -214.32241693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1659
total energy-change (2. order) : 0.2867377E+01 (-0.6943766E+00)
number of electron 91.9999893 magnetization
augmentation part 3.3090343 magnetization
Broyden mixing:
rms(total) = 0.66224E+00 rms(broyden)= 0.66210E+00
rms(prec ) = 0.72853E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5170
1.2563 1.7777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3472.09850628
-Hartree energ DENC = -6384.60343737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 282.75768303
PAW double counting = 6299.96173849 -6280.00186952
entropy T*S EENTRO = 0.01199250
eigenvalues EBANDS = -1131.64720114
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -211.44685098 eV
energy without entropy = -211.45884348 energy(sigma->0) = -211.45084848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1668
total energy-change (2. order) : 0.8422672E+00 (-0.9723089E-01)
number of electron 91.9999892 magnetization
augmentation part 3.3379525 magnetization
Broyden mixing:
rms(total) = 0.18635E+00 rms(broyden)= 0.18632E+00
rms(prec ) = 0.23470E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5378
2.3358 1.1387 1.1387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3472.09850628
-Hartree energ DENC = -6430.80112677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 285.59639511
PAW double counting = 7474.20474724 -7454.29749817
entropy T*S EENTRO = 0.02460182
eigenvalues EBANDS = -1087.40594602
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -210.60458374 eV
energy without entropy = -210.62918557 energy(sigma->0) = -210.61278435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1740
total energy-change (2. order) : 0.1478919E+00 (-0.2481794E-01)
number of electron 91.9999892 magnetization
augmentation part 3.3184354 magnetization
Broyden mixing:
rms(total) = 0.92030E-01 rms(broyden)= 0.91903E-01
rms(prec ) = 0.13446E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3658
2.2795 1.3510 0.9163 0.9163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3472.09850628
-Hartree energ DENC = -6459.43412699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.05316257
PAW double counting = 7895.03729752 -7875.19017709
entropy T*S EENTRO = 0.02419904
eigenvalues EBANDS = -1060.02128995
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -210.45669187 eV
energy without entropy = -210.48089091 energy(sigma->0) = -210.46475821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1866
total energy-change (2. order) : 0.1199692E-01 (-0.5967978E-02)
number of electron 91.9999892 magnetization
augmentation part 3.3167726 magnetization
Broyden mixing:
rms(total) = 0.57236E-01 rms(broyden)= 0.57057E-01
rms(prec ) = 0.96410E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3019
2.2277 1.6764 1.0474 1.0474 0.5105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3472.09850628
-Hartree energ DENC = -6463.65085038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.11287720
PAW double counting = 7876.33084158 -7856.45127146
entropy T*S EENTRO = 0.02199169
eigenvalues EBANDS = -1055.88252662
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -210.44469495 eV
energy without entropy = -210.46668664 energy(sigma->0) = -210.45202551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1596
total energy-change (2. order) : 0.1102579E-01 (-0.2021997E-02)
number of electron 91.9999893 magnetization
augmentation part 3.3153421 magnetization
Broyden mixing:
rms(total) = 0.56357E-01 rms(broyden)= 0.56330E-01
rms(prec ) = 0.88638E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3757
2.2884 2.2884 1.1089 1.1089 0.7297 0.7297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3472.09850628
-Hartree energ DENC = -6471.55837944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.28884502
PAW double counting = 7873.36970805 -7853.46012818
entropy T*S EENTRO = 0.02509302
eigenvalues EBANDS = -1048.17305067
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -210.43366916 eV
energy without entropy = -210.45876218 energy(sigma->0) = -210.44203350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1722
total energy-change (2. order) : 0.1054292E-02 (-0.3488959E-02)
number of electron 91.9999892 magnetization
augmentation part 3.3137239 magnetization
Broyden mixing:
rms(total) = 0.59876E-01 rms(broyden)= 0.59577E-01
rms(prec ) = 0.83506E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4018
2.5074 2.5074 1.2082 1.2082 1.1082 0.6368 0.6368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3472.09850628
-Hartree energ DENC = -6482.46228363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.50253443
PAW double counting = 7848.43336989 -7828.50160835
entropy T*S EENTRO = 0.02583263
eigenvalues EBANDS = -1037.50470287
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -210.43261487 eV
energy without entropy = -210.45844750 energy(sigma->0) = -210.44122574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1452
total energy-change (2. order) :-0.5036868E-03 (-0.1614677E-02)
number of electron 91.9999893 magnetization
augmentation part 3.3128705 magnetization
Broyden mixing:
rms(total) = 0.25658E-01 rms(broyden)= 0.25359E-01
rms(prec ) = 0.38691E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4003
3.0525 2.5284 1.2983 1.0974 1.0974 0.9130 0.6079 0.6079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3472.09850628
-Hartree energ DENC = -6488.72924395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.63066103
PAW double counting = 7851.98190543 -7832.04499898
entropy T*S EENTRO = 0.02478159
eigenvalues EBANDS = -1031.37046672
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -210.43311855 eV
energy without entropy = -210.45790014 energy(sigma->0) = -210.44137908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1479
total energy-change (2. order) :-0.5703174E-02 (-0.3732749E-03)
number of electron 91.9999892 magnetization
augmentation part 3.3127559 magnetization
Broyden mixing:
rms(total) = 0.30198E-01 rms(broyden)= 0.30093E-01
rms(prec ) = 0.41775E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4522
3.5801 2.5567 1.3171 1.3171 1.2771 1.0165 0.7694 0.6178 0.6178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3472.09850628
-Hartree energ DENC = -6491.84101009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.66350383
PAW double counting = 7838.10553685 -7818.16654546
entropy T*S EENTRO = 0.02453157
eigenvalues EBANDS = -1028.29908146
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -210.43882173 eV
energy without entropy = -210.46335330 energy(sigma->0) = -210.44699892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.6604396E-02 (-0.2993053E-03)
number of electron 91.9999893 magnetization
augmentation part 3.3113505 magnetization
Broyden mixing:
rms(total) = 0.11953E-01 rms(broyden)= 0.11799E-01
rms(prec ) = 0.17709E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5713
4.7153 2.3733 2.1842 1.3563 1.0869 1.0869 1.0175 0.6270 0.6270 0.6381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3472.09850628
-Hartree energ DENC = -6494.37058716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.67636828
PAW double counting = 7829.41078622 -7809.47290589
entropy T*S EENTRO = 0.02429312
eigenvalues EBANDS = -1025.78762374
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -210.44542612 eV
energy without entropy = -210.46971925 energy(sigma->0) = -210.45352383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1596
total energy-change (2. order) :-0.4744921E-02 (-0.9032776E-04)
number of electron 91.9999892 magnetization
augmentation part 3.3117176 magnetization
Broyden mixing:
rms(total) = 0.46306E-02 rms(broyden)= 0.46266E-02
rms(prec ) = 0.74500E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6220
5.1462 2.4651 2.4651 1.3476 1.3476 1.1147 1.1147 0.9688 0.6269 0.6269
0.6182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3472.09850628
-Hartree energ DENC = -6495.57481227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.68091104
PAW double counting = 7831.59997420 -7811.66168153
entropy T*S EENTRO = 0.02411242
eigenvalues EBANDS = -1024.59291794
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -210.45017104 eV
energy without entropy = -210.47428346 energy(sigma->0) = -210.45820852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) :-0.4258276E-02 (-0.4625491E-04)
number of electron 91.9999892 magnetization
augmentation part 3.3121055 magnetization
Broyden mixing:
rms(total) = 0.41281E-02 rms(broyden)= 0.41274E-02
rms(prec ) = 0.61400E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6821
5.8856 2.7585 2.3802 1.7060 1.1604 1.1604 1.1731 1.1731 0.9150 0.6278
0.6278 0.6168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3472.09850628
-Hartree energ DENC = -6495.92301865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.67026140
PAW double counting = 7832.88313929 -7812.94448744
entropy T*S EENTRO = 0.02412692
eigenvalues EBANDS = -1024.23869386
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -210.45442932 eV
energy without entropy = -210.47855624 energy(sigma->0) = -210.46247163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1623
total energy-change (2. order) :-0.2549767E-02 (-0.2260034E-04)
number of electron 91.9999892 magnetization
augmentation part 3.3118432 magnetization
Broyden mixing:
rms(total) = 0.20136E-02 rms(broyden)= 0.19894E-02
rms(prec ) = 0.31429E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7390
6.3364 3.2619 2.3133 2.0118 1.1868 1.1868 1.2374 1.2374 0.9840 0.9840
0.6274 0.6274 0.6116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3472.09850628
-Hartree energ DENC = -6496.08909391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.66396534
PAW double counting = 7833.33967568 -7813.40101928
entropy T*S EENTRO = 0.02408747
eigenvalues EBANDS = -1024.06883743
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -210.45697909 eV
energy without entropy = -210.48106656 energy(sigma->0) = -210.46500824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1533
total energy-change (2. order) :-0.1361111E-02 (-0.1546241E-04)
number of electron 91.9999892 magnetization
augmentation part 3.3117144 magnetization
Broyden mixing:
rms(total) = 0.17170E-02 rms(broyden)= 0.17118E-02
rms(prec ) = 0.24391E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8021
6.7439 3.6514 2.3247 2.1311 1.9432 1.2020 1.2020 1.1470 1.1470 0.9366
0.9366 0.6272 0.6272 0.6089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3472.09850628
-Hartree energ DENC = -6496.14122762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.66129326
PAW double counting = 7834.23828163 -7814.29969972
entropy T*S EENTRO = 0.02411046
eigenvalues EBANDS = -1024.01534124
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -210.45834020 eV
energy without entropy = -210.48245065 energy(sigma->0) = -210.46637702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1551
total energy-change (2. order) :-0.6585403E-03 (-0.7272233E-05)
number of electron 91.9999892 magnetization
augmentation part 3.3118096 magnetization
Broyden mixing:
rms(total) = 0.22221E-02 rms(broyden)= 0.22130E-02
rms(prec ) = 0.30119E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8538
7.2937 4.2475 2.4800 2.4800 1.7163 1.1888 1.1888 1.2157 1.2157 0.6270
0.6270 0.9827 0.9827 0.9536 0.6077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3472.09850628
-Hartree energ DENC = -6496.16674644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.66101399
PAW double counting = 7834.46697031 -7814.52842488
entropy T*S EENTRO = 0.02408549
eigenvalues EBANDS = -1023.99014024
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -210.45899874 eV
energy without entropy = -210.48308423 energy(sigma->0) = -210.46702723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1227
total energy-change (2. order) :-0.2038056E-03 (-0.1699935E-05)
number of electron 91.9999892 magnetization
augmentation part 3.3117997 magnetization
Broyden mixing:
rms(total) = 0.40390E-03 rms(broyden)= 0.39224E-03
rms(prec ) = 0.54669E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8856
7.5201 4.6754 2.5699 2.5699 1.7341 1.7341 1.1597 1.1597 0.6270 0.6270
1.1120 1.1120 1.0818 0.9402 0.9402 0.6073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3472.09850628
-Hartree energ DENC = -6496.13476149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.65998474
PAW double counting = 7834.24895285 -7814.31029486
entropy T*S EENTRO = 0.02409712
eigenvalues EBANDS = -1024.02142393
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -210.45920254 eV
energy without entropy = -210.48329966 energy(sigma->0) = -210.46723492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1182
total energy-change (2. order) :-0.1079369E-03 (-0.1284854E-05)
number of electron 91.9999892 magnetization
augmentation part 3.3117557 magnetization
Broyden mixing:
rms(total) = 0.45843E-03 rms(broyden)= 0.45565E-03
rms(prec ) = 0.61863E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8960
7.6419 5.0104 2.7453 2.5429 2.1010 1.4410 1.4410 1.1386 1.1386 0.6270
0.6270 1.1269 1.1269 1.1187 0.8988 0.8988 0.6071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3472.09850628
-Hartree energ DENC = -6496.13521228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.66022400
PAW double counting = 7834.02387486 -7814.08516442
entropy T*S EENTRO = 0.02409982
eigenvalues EBANDS = -1024.02137550
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -210.45931048 eV
energy without entropy = -210.48341030 energy(sigma->0) = -210.46734375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1083
total energy-change (2. order) :-0.5521195E-04 (-0.3540387E-06)
number of electron 91.9999892 magnetization
augmentation part 3.3117609 magnetization
Broyden mixing:
rms(total) = 0.52476E-03 rms(broyden)= 0.52223E-03
rms(prec ) = 0.71908E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8995
7.7784 5.1815 2.8117 2.6668 2.2451 1.6059 1.6059 1.1328 1.1328 0.6270
0.6270 1.2278 1.0635 1.0635 0.6073 1.0025 0.9132 0.8988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3472.09850628
-Hartree energ DENC = -6496.13793475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.66041373
PAW double counting = 7833.95526123 -7814.01657923
entropy T*S EENTRO = 0.02409336
eigenvalues EBANDS = -1024.01886307
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -210.45936569 eV
energy without entropy = -210.48345905 energy(sigma->0) = -210.46739681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1119
total energy-change (2. order) :-0.2191865E-04 (-0.2354132E-06)
number of electron 91.9999892 magnetization
augmentation part 3.3117620 magnetization
Broyden mixing:
rms(total) = 0.70256E-04 rms(broyden)= 0.65810E-04
rms(prec ) = 0.10285E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9476
7.8315 5.6517 3.4534 2.5861 2.1833 2.1833 1.3894 1.3894 1.1294 1.1294
0.6270 0.6270 0.6073 1.1227 1.1227 1.1682 0.9260 0.9260 0.9513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3472.09850628
-Hartree energ DENC = -6496.13954916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.66034386
PAW double counting = 7833.93739044 -7813.99869514
entropy T*S EENTRO = 0.02409720
eigenvalues EBANDS = -1024.01721785
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -210.45938761 eV
energy without entropy = -210.48348481 energy(sigma->0) = -210.46742001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------